VJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | sing | 1.40Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.46Å | |
| C11 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | O8 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| O8 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | O7 | doub | 1.22Å | 1.23Å | |
| N1 | C1 | sing | 1.47Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | C15 | 120.8° | 120.0° |
| N2 | C14 | C13 | 120.5° | 120.0° |
| C14 | N2 | H19 | 109.5° | 120.1° |
| C14 | N2 | H20 | 109.5° | 120.0° |
| C14 | C15 | C16 | 121.1° | 120.2° |
| C15 | C14 | C13 | 118.6° | 120.0° |
| C14 | C15 | H9 | 119.5° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.3° |
| C16 | C15 | H9 | 119.4° | 119.9° |
| C15 | C16 | H18 | 120.0° | 119.9° |
| C14 | C13 | C12 | 121.6° | 119.8° |
| C14 | C13 | H8 | 119.2° | 120.1° |
| C16 | C17 | C12 | 120.1° | 120.0° |
| C16 | C17 | H10 | 119.9° | 120.0° |
| C17 | C16 | H18 | 120.0° | 119.9° |
| C13 | C12 | C17 | 118.6° | 119.8° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C12 | C13 | H8 | 119.2° | 120.1° |
| C17 | C12 | C11 | 122.1° | 120.1° |
| C12 | C17 | H10 | 119.9° | 120.0° |
| C12 | C11 | C10 | 132.6° | 125.7° |
| C12 | C11 | O8 | 117.1° | 125.6° |
| C10 | C11 | O8 | 110.3° | 108.6° |
| C11 | C10 | C9 | 106.3° | 107.1° |
| C11 | C10 | H7 | 126.9° | 126.4° |
| C11 | O8 | C8 | 106.5° | 109.4° |
| C10 | C9 | C8 | 107.6° | 106.8° |
| C9 | C10 | H7 | 126.8° | 126.4° |
| C10 | C9 | H17 | 126.2° | 126.6° |
| O8 | C8 | C9 | 109.4° | 108.1° |
| O8 | C8 | C7 | 118.3° | 126.0° |
| C9 | C8 | C7 | 132.3° | 126.0° |
| C8 | C9 | H17 | 126.2° | 126.6° |
| C8 | C7 | N1 | 116.5° | 120.0° |
| C8 | C7 | O7 | 121.6° | 120.0° |
| N1 | C7 | O7 | 121.8° | 120.0° |
| C7 | N1 | C1 | 122.1° | 120.0° |
| C7 | N1 | H1 | 118.9° | 120.0° |
| N1 | C1 | O5 | 108.1° | 109.5° |
| N1 | C1 | C2 | 110.7° | 109.5° |
| C1 | N1 | H1 | 119.0° | 120.0° |
| N1 | C1 | H11 | 110.2° | 109.5° |
| O5 | C1 | C2 | 109.0° | 109.5° |
| C1 | O5 | C5 | 113.9° | 114.1° |
| O5 | C1 | H11 | 110.0° | 109.5° |
| C1 | C2 | O2 | 110.6° | 109.6° |
| C1 | C2 | C3 | 109.6° | 109.2° |
| C2 | C1 | H11 | 108.8° | 109.5° |
| C1 | C2 | H14 | 109.1° | 109.5° |
| O5 | C5 | C6 | 107.8° | 109.5° |
| O5 | C5 | C4 | 108.3° | 109.4° |
| O5 | C5 | H3 | 109.9° | 109.5° |
| O2 | C2 | C3 | 108.0° | 109.5° |
| O2 | C2 | H14 | 110.5° | 109.5° |
| C2 | O2 | H15 | 109.5° | 114.0° |
| C2 | C3 | O3 | 107.7° | 109.6° |
| C2 | C3 | C4 | 110.7° | 109.1° |
| C2 | C3 | H12 | 108.4° | 109.6° |
| C3 | C2 | H14 | 109.0° | 109.5° |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | C3 | 110.0° | 109.6° |
| O4 | C4 | H2 | 109.9° | 109.5° |
| C4 | O4 | H16 | 109.5° | 114.0° |
| C6 | C5 | C4 | 113.2° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C4 | C3 | 109.8° | 109.2° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C4 | C5 | H3 | 108.8° | 109.5° |
| O3 | C3 | C4 | 111.8° | 109.5° |
| O3 | C3 | H12 | 109.7° | 109.5° |
| C3 | O3 | H13 | 109.5° | 114.0° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C4 | C3 | H12 | 108.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H19 | N2 | H20 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | C15 | C13 | 177.0° | 180.0° |
| N2 | C14 | C15 | C16 | 176.3° | 180.0° |
| N2 | C14 | C13 | C12 | 176.8° | 180.0° |
| N2 | C14 | C13 | H8 | 3.2° | 0.3° |
| N2 | C14 | C15 | H9 | 3.7° | 0.0° |
| C14 | N2 | H19 | H20 | 120.0° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H8 | 179.8° | 179.7° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C14 | N2 | H19 | 180.0° | 0.0° |
| C15 | C14 | N2 | H20 | 60.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | C12 | 1.0° | 0.6° |
| C15 | C16 | C17 | H10 | 179.0° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 0.9° | 0.3° |
| C14 | C13 | C12 | C11 | 179.6° | 179.8° |
| C13 | C14 | C15 | H9 | 179.4° | 180.0° |
| C13 | C14 | N2 | H19 | 3.1° | 180.0° |
| C13 | C14 | N2 | H20 | 116.9° | 0.0° |
| C16 | C17 | C12 | C13 | 1.5° | 0.6° |
| C16 | C17 | C12 | H10 | 180.0° | 179.5° |
| C16 | C17 | C12 | C11 | 179.8° | 179.5° |
| C17 | C16 | C15 | H9 | 180.0° | 179.7° |
| C13 | C12 | C17 | C11 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 35.2° | 180.0° |
| C13 | C12 | C11 | O8 | 145.7° | 0.3° |
| C13 | C12 | C17 | H10 | 178.5° | 180.0° |
| C17 | C12 | C11 | C10 | 146.1° | 0.1° |
| C17 | C12 | C11 | O8 | 33.0° | 179.7° |
| C17 | C12 | C13 | H8 | 179.2° | 180.0° |
| C12 | C17 | C16 | H18 | 179.0° | 179.8° |
| C12 | C11 | C10 | O8 | 179.1° | 179.7° |
| C12 | C11 | C10 | C9 | 179.9° | 180.0° |
| C12 | C11 | O8 | C8 | 179.9° | 179.7° |
| C12 | C11 | C10 | H7 | 0.1° | 0.4° |
| C11 | C12 | C13 | H8 | 0.4° | 0.1° |
| C11 | C12 | C17 | H10 | 0.2° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.6° |
| C10 | C11 | O8 | C8 | 0.8° | 0.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.4° |
| C11 | C10 | C9 | H17 | 179.3° | 179.9° |
| O8 | C11 | C10 | C9 | 0.9° | 0.3° |
| C11 | O8 | C8 | C9 | 0.3° | 0.2° |
| C11 | O8 | C8 | C7 | 177.2° | 180.0° |
| O8 | C11 | C10 | H7 | 179.1° | 179.8° |
| C10 | C9 | C8 | O8 | 0.3° | 0.4° |
| C10 | C9 | C8 | H17 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 177.3° | 179.9° |
| O8 | C8 | C9 | C7 | 177.0° | 179.7° |
| O8 | C8 | C7 | N1 | 2.3° | 0.0° |
| O8 | C8 | C7 | O7 | 178.2° | 179.9° |
| O8 | C8 | C9 | H17 | 179.8° | 179.9° |
| C9 | C8 | C7 | N1 | 179.1° | 179.7° |
| C9 | C8 | C7 | O7 | 5.0° | 0.2° |
| C8 | C9 | C10 | H7 | 179.3° | 180.0° |
| C8 | C7 | N1 | O7 | 175.9° | 180.0° |
| C8 | C7 | N1 | C1 | 170.9° | 180.0° |
| C8 | C7 | N1 | H1 | 9.1° | 0.3° |
| C7 | C8 | C9 | H17 | 2.7° | 0.2° |
| C7 | N1 | C1 | H1 | 180.0° | 179.7° |
| C7 | N1 | C1 | O5 | 74.1° | 99.7° |
| C7 | N1 | C1 | C2 | 166.6° | 140.3° |
| C7 | N1 | C1 | H11 | 46.1° | 20.3° |
| O7 | C7 | N1 | C1 | 4.9° | 0.0° |
| O7 | C7 | N1 | H1 | 175.1° | 179.7° |
| N1 | C1 | O5 | C2 | 120.4° | 120.0° |
| N1 | C1 | O5 | H11 | 120.4° | 120.0° |
| N1 | C1 | C2 | H11 | 121.3° | 120.0° |
| N1 | C1 | O5 | C5 | 176.9° | 178.9° |
| N1 | C1 | C2 | O2 | 66.0° | 62.5° |
| N1 | C1 | C2 | C3 | 175.0° | 177.6° |
| N1 | C1 | C2 | H14 | 55.7° | 57.7° |
| O5 | C1 | C2 | H11 | 119.9° | 120.0° |
| O5 | C1 | C2 | O2 | 175.2° | 177.5° |
| O5 | C1 | C2 | C3 | 56.2° | 57.6° |
| C1 | O5 | C5 | C6 | 174.3° | 178.8° |
| C1 | O5 | C5 | C4 | 62.9° | 61.1° |
| O5 | C1 | N1 | H1 | 105.9° | 80.0° |
| C1 | O5 | C5 | H3 | 55.8° | 58.9° |
| O5 | C1 | C2 | H14 | 63.1° | 62.3° |
| C2 | C1 | O5 | C5 | 62.7° | 61.1° |
| C1 | C2 | O2 | C3 | 119.9° | 119.7° |
| C1 | C2 | O2 | H14 | 120.9° | 120.2° |
| C1 | C2 | C3 | H14 | 119.3° | 119.9° |
| C1 | C2 | C3 | O3 | 177.0° | 176.8° |
| C1 | C2 | C3 | C4 | 54.5° | 56.9° |
| C2 | C1 | N1 | H1 | 13.4° | 40.0° |
| C1 | C2 | C3 | H12 | 64.5° | 63.0° |
| C1 | C2 | O2 | H15 | 180.0° | 60.0° |
| O5 | C5 | C4 | O4 | 63.8° | 62.4° |
| O5 | C5 | C6 | C4 | 119.7° | 120.0° |
| O5 | C5 | C6 | H3 | 119.2° | 120.0° |
| O5 | C5 | C4 | H3 | 119.4° | 120.0° |
| O5 | C5 | C4 | C3 | 57.3° | 57.6° |
| O5 | C5 | C4 | H2 | 176.0° | 177.5° |
| O5 | C5 | C6 | H4 | 180.0° | 179.9° |
| O5 | C5 | C6 | H5 | 60.0° | 60.0° |
| O5 | C5 | C6 | H6 | 60.0° | 60.0° |
| C5 | O5 | C1 | H11 | 56.5° | 58.9° |
| O2 | C2 | C3 | H14 | 120.1° | 120.1° |
| O2 | C2 | C3 | O3 | 62.5° | 63.2° |
| O2 | C2 | C3 | C4 | 175.0° | 176.9° |
| O2 | C2 | C1 | H11 | 55.3° | 57.5° |
| O2 | C2 | C3 | H12 | 56.1° | 57.0° |
| C2 | C3 | C4 | O4 | 65.7° | 63.0° |
| C2 | C3 | C4 | C5 | 55.2° | 56.9° |
| C2 | C3 | O3 | C4 | 121.8° | 119.6° |
| C2 | C3 | O3 | H12 | 117.8° | 120.3° |
| C2 | C3 | C4 | H12 | 118.9° | 120.0° |
| C2 | C3 | C4 | H2 | 173.9° | 176.9° |
| C3 | C2 | C1 | H11 | 63.7° | 62.4° |
| C2 | C3 | O3 | H13 | 180.0° | 60.4° |
| C3 | C2 | O2 | H15 | 60.1° | 179.7° |
| O4 | C4 | C5 | C6 | 55.6° | 57.7° |
| O4 | C4 | C5 | C3 | 121.1° | 119.9° |
| O4 | C4 | C5 | H2 | 120.2° | 120.1° |
| O4 | C4 | C3 | O3 | 54.3° | 56.9° |
| O4 | C4 | C3 | H2 | 120.3° | 120.1° |
| O4 | C4 | C5 | H3 | 176.8° | 177.6° |
| O4 | C4 | C3 | H12 | 175.4° | 177.0° |
| C6 | C5 | C4 | H3 | 121.2° | 120.0° |
| C6 | C5 | C4 | C3 | 176.7° | 177.6° |
| C6 | C5 | C4 | H2 | 64.6° | 62.4° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | O3 | 175.3° | 176.8° |
| C5 | C4 | C3 | H2 | 118.7° | 119.9° |
| C4 | C5 | C6 | H4 | 60.3° | 59.9° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 59.7° | 60.0° |
| C5 | C4 | C3 | H12 | 63.6° | 63.0° |
| C5 | C4 | O4 | H16 | 180.0° | 60.1° |
| O3 | C3 | C4 | H12 | 121.1° | 120.1° |
| O3 | C3 | C4 | H2 | 66.0° | 63.2° |
| O3 | C3 | C2 | H14 | 57.6° | 56.9° |
| C3 | C4 | C5 | H3 | 62.1° | 62.4° |
| C4 | C3 | O3 | H13 | 58.1° | 180.0° |
| C4 | C3 | C2 | H14 | 64.9° | 63.0° |
| C3 | C4 | O4 | H16 | 59.0° | 179.8° |
| H1 | N1 | C1 | H11 | 133.9° | 160.0° |
| H2 | C4 | C5 | H3 | 56.6° | 57.5° |
| H2 | C4 | C3 | H12 | 55.1° | 56.9° |
| H2 | C4 | O4 | H16 | 60.6° | 60.0° |
| H3 | C5 | C6 | H4 | 60.9° | 60.0° |
| H3 | C5 | C6 | H5 | 59.2° | 60.0° |
| H3 | C5 | C6 | H6 | 179.2° | 180.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H17 | 0.7° | 0.3° |
| H9 | C15 | C16 | H18 | 0.0° | 0.0° |
| H10 | C17 | C16 | H18 | 1.1° | 0.3° |
| H11 | C1 | C2 | H14 | 177.0° | 177.7° |
| H12 | C3 | O3 | H13 | 62.3° | 59.8° |
| H12 | C3 | C2 | H14 | 176.2° | 177.1° |
| H14 | C2 | O2 | H15 | 59.1° | 60.1° |
